Materials Data on LiBH4 by Materials Project

doi:10.17188/1280407

Title: Materials Data on LiBH4 by Materials Project

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Abstract

LiBH4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two LiBH4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Li–H bond lengths are 2.22 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one B3- atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-644223

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; LiBH4; B-H-Li

OSTI Identifier:: 1280407

DOI:: https://doi.org/10.17188/1280407

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                    The Materials Project. Materials Data on LiBH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280407.

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                    The Materials Project. Materials Data on LiBH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280407

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                    The Materials Project. 2020.  
"Materials Data on LiBH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280407.  https://www.osti.gov/servlets/purl/1280407. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1280407,

  title        = {Materials Data on LiBH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBH4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two LiBH4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Li–H bond lengths are 2.22 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one B3- atom.},

  doi          = {10.17188/1280407},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280407

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Materials Data on LiBH4 by Materials Project

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